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Compound Detail

CHEMBL1171845

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CNS(=O)(=O)c1ccc2c3c(cc(N)c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)CC3CCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1171845
Phase Preclinical
Structure Type MOL
InChI Key JUOUEFUFBKCDTN-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

556.1
MW (Da)
3.73
ALogP
6
HBA
3
HBD
120.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30ClN5O4S
MW 556.09
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.13

Activity Summary

IC50 4 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.96 7.83 11.0 2
HT-29
CHEMBL384
 IC50 7.7 7.66 20.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 11.0 nM 7.96 Cytotoxicity against human SKOV3 cells under hypoxic condition after 5 days by S... 20580559
SK-OV-3 IC50 = 20.0 nM 7.7 Cytotoxicity against human SKOV3 cells under aerobic condition after 5 days by S... 20580559
HT-29 IC50 = 20.0 nM 7.7 Cytotoxicity against human HT-29 cells under hypoxic condition after 5 days by S... 20580559
HT-29 IC50 = 24.0 nM 7.62 Cytotoxicity against human HT-29 cells under aerobic condition after 5 days by S... 20580559

Literature References

PubMed DOI Target Context # Activities
20580559 10.1016/j.bmc.2010.06.001 SK-OV-3 3
20580559 10.1016/j.bmc.2010.06.001 HT-29 3

Data from ChEMBL 36 via Core Engine